3-(1-benzofuran-2-yl)-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

C20H14N4O2S — CID 91962956

About 3-(1-benzofuran-2-yl)-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

3-(1-benzofuran-2-yl)-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (PubChem CID 91962956) has the molecular formula C20H14N4O2S and a molecular weight of 374.43 g/mol. Its IUPAC name is 3-(1-benzofuran-2-yl)-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

Molecular Properties

• Compound Name: 3-(1-benzofuran-2-yl)-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• PubChem CID: 91962956
• Molecular Formula: C20H14N4O2S
• Molecular Weight: 374.43 g/mol
• Exact Mass: 374.08
• IUPAC Name: 3-(1-benzofuran-2-yl)-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• SMILES: COc1ccccc1C=Cc1nn2c(-c3cc4ccccc4o3)nnc2s1
• InChI: InChI=1S/C20H14N4O2S/c1-25-15-8-4-2-6-13(15)10-11-18-23-24-19(21-22-20(24)27-18)17-12-14-7-3-5-9-16(14)26-17/h2-12H,1H3
• InChIKey: VISZIXOOSCVYTK-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 65.45 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.43
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-yl)-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The IUPAC name of 3-(1-benzofuran-2-yl)-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole (CID 91962956) is 3-(1-benzofuran-2-yl)-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole.

What is the SMILES notation for 3-(1-benzofuran-2-yl)-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The canonical SMILES for 3-(1-benzofuran-2-yl)-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is COc1ccccc1C=Cc1nn2c(-c3cc4ccccc4o3)nnc2s1.

What is the InChIKey of 3-(1-benzofuran-2-yl)-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

The InChIKey is VISZIXOOSCVYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O2S/c1-25-15-8-4-2-6-13(15)10-11-18-23-24-19(21-22-20(24)27-18)17-12-14-7-3-5-9-16(14)26-17/h2-12H,1H3.

What are the key properties of 3-(1-benzofuran-2-yl)-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole?

3-(1-benzofuran-2-yl)-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole has a molecular weight of 374.43 g/mol, XLogP of 4.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1-benzofuran-2-yl)-6-[2-(2-methoxyphenyl)ethenyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole is sourced from PubChem (CID 91962956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).